methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate

C26H27N3O6S2 — CID 11168715

About methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate

methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate (PubChem CID 11168715) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate
• PubChem CID: 11168715
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CN(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H27N3O6S2/c1-28(16-24(30)27-22-10-6-5-9-21(22)26(32)35-2)25(31)23-14-19(36)15-29(23)37(33,34)20-12-11-17-7-3-4-8-18(17)13-20/h3-13,19,23,36H,14-16H2,1-2H3,(H,27,30)/t19-,23+/m1/s1
• InChIKey: XQPOFONTMJXZRQ-XXBNENTESA-N
• XLogP: 2.78
• TPSA: 113.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate (CID 11168715) is methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate?

The InChIKey is XQPOFONTMJXZRQ-XXBNENTESA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-28(16-24(30)27-22-10-6-5-9-21(22)26(32)35-2)25(31)23-14-19(36)15-29(23)37(33,34)20-12-11-17-7-3-4-8-18(17)13-20/h3-13,19,23,36H,14-16H2,1-2H3,(H,27,30)/t19-,23+/m1/s1.

What are the key properties of methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate?

methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate has a molecular weight of 541.65 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 11168715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).